1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol

C17H13F3O2 — CID 132570179

IUPAC1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
SMILESCOc1ccc(C#CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-22-15-9-7-13(8-10-15)11-12-16(21,17(18,19)20)14-5-3-2-4-6-14/h2-10,21H,1H3
InChIKeyMAFRCGJXCQLLSM-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.50
Rot. Bonds2

About 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol

1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol (PubChem CID 132570179) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
PubChem CID132570179
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
SMILESCOc1ccc(C#CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O2/c1-22-15-9-7-13(8-10-15)11-12-16(21,17(18,19)20)14-5-3-2-4-6-14/h2-10,21H,1H3
InChIKeyMAFRCGJXCQLLSM-UHFFFAOYSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
1-(4-methoxyphenyl)-1-phenyl-3-[2-(2-phenylethynyl)phenyl]prop-2-yn-1-ol
CID 11144141
3-(4-methoxyphenyl)-5-phenylpent-1-en-4-yn-3-ol
CID 67785197
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
3-hydroxy-2,2-dimethyl-3,5-diphenylpent-4-ynoic acid
CID 102106699
(2S)-4-(4-methoxyphenyl)-2-pyridin-2-ylbut-3-yn-2-ol
CID 102473225
[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53474412
2,2,3,3,3-pentafluoro-1-(4-methoxyphenyl)-1-(3-phenylphenyl)propan-1-ol
CID 166059803
1-(4-methoxyphenoxy)-2-phenylpropan-2-ol
CID 62373674
(4-methoxyphenyl)-diphenylmethanamine
CID 21477757

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol (CID 132570179) is 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol is COc1ccc(C#CC(O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol?
The InChIKey is MAFRCGJXCQLLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-22-15-9-7-13(8-10-15)11-12-16(21,17(18,19)20)14-5-3-2-4-6-14/h2-10,21H,1H3.
What are the key properties of 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol?
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol has a molecular weight of 306.28 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 132570179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).